Compare vibrational frequencies for two calculations
for CH3CHCH (1-propenyl radical)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
|
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
|
Raman Activity (Å4/u) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
A' |
A' |
|
3080 |
3145 |
-65.6 |
0.979 |
|
1.095 |
1.111 |
-0.017 |
0.985 |
|
5.48 |
1.11 |
4.37 |
4.933 |
|
|
|
|
|
2 |
A' |
A' |
|
2954 |
3036 |
-82.0 |
0.973 |
|
1.101 |
1.104 |
-0.003 |
0.998 |
|
39.39 |
12.72 |
26.67 |
3.096 |
|
|
|
|
|
3 |
A' |
A' |
|
2928 |
2961 |
-32.5 |
0.989 |
|
1.084 |
1.084 |
-0.000 |
1.000 |
|
12.58 |
10.94 |
1.64 |
1.150 |
|
|
|
|
|
4 |
A' |
A' |
|
2873 |
2932 |
-58.5 |
0.980 |
|
1.038 |
1.036 |
0.002 |
1.002 |
|
36.43 |
20.36 |
16.07 |
1.789 |
|
|
|
|
|
5 |
A' |
A' |
|
1491 |
1809 |
-318.6 |
0.824 |
|
1.476 |
6.837 |
-5.361 |
0.216 |
|
2.76 |
3.55 |
-0.79 |
0.777 |
|
|
|
|
|
6 |
A' |
A' |
|
1441 |
1467 |
-25.6 |
0.983 |
|
1.784 |
1.049 |
0.735 |
1.701 |
|
2.82 |
7.86 |
-5.04 |
0.359 |
|
|
|
|
|
7 |
A' |
A' |
|
1403 |
1384 |
18.8 |
1.014 |
|
1.237 |
1.259 |
-0.022 |
0.983 |
|
1.50 |
2.30 |
-0.79 |
0.654 |
|
|
|
|
|
8 |
A' |
A' |
|
1218 |
1258 |
-40.5 |
0.968 |
|
1.470 |
1.221 |
0.249 |
1.204 |
|
1.79 |
1.96 |
-0.17 |
0.914 |
|
|
|
|
|
9 |
A' |
A' |
|
1102 |
1103 |
-1.4 |
0.999 |
|
1.905 |
2.045 |
-0.140 |
0.932 |
|
6.63 |
7.95 |
-1.33 |
0.833 |
|
|
|
|
|
10 |
A' |
A' |
|
898 |
922 |
-24.0 |
0.974 |
|
1.568 |
1.706 |
-0.139 |
0.919 |
|
0.07 |
2.71 |
-2.64 |
0.025 |
|
|
|
|
|
11 |
A' |
A' |
|
822 |
816 |
6.0 |
1.007 |
|
1.493 |
1.303 |
0.191 |
1.146 |
|
11.05 |
16.51 |
-5.45 |
0.670 |
|
|
|
|
|
12 |
A' |
A' |
|
399 |
402 |
-2.5 |
0.994 |
|
2.362 |
2.290 |
0.072 |
1.032 |
|
4.92 |
7.97 |
-3.05 |
0.617 |
|
|
|
|
|
13 |
A" |
A" |
|
2917 |
3005 |
-88.1 |
0.971 |
|
1.102 |
1.102 |
-0.000 |
1.000 |
|
39.68 |
17.10 |
22.58 |
2.320 |
|
|
|
|
|
14 |
A" |
A" |
|
1463 |
1460 |
2.6 |
1.002 |
|
1.046 |
1.045 |
0.000 |
1.000 |
|
4.91 |
7.48 |
-2.57 |
0.657 |
|
|
|
|
|
15 |
A" |
A" |
|
1035 |
1075 |
-39.9 |
0.963 |
|
1.427 |
1.548 |
-0.121 |
0.922 |
|
1.70 |
2.38 |
-0.69 |
0.711 |
|
|
|
|
|
16 |
A" |
A" |
|
805 |
914 |
-108.7 |
0.881 |
|
1.269 |
1.242 |
0.027 |
1.022 |
|
0.83 |
7.81 |
-6.98 |
0.107 |
|
|
|
|
|
17 |
A" |
A" |
|
577 |
648 |
-70.4 |
0.891 |
|
1.141 |
1.115 |
0.025 |
1.023 |
|
45.92 |
59.21 |
-13.29 |
0.776 |
|
|
|
|
|
18 |
A" |
A" |
|
165 |
205 |
-40.3 |
0.804 |
|
1.248 |
1.250 |
-0.002 |
0.999 |
|
0.02 |
0.01 |
0.01 |
3.044 |
|
|
|
|
|
scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.